Element = Lattice = Model = Element: Al
Lattice: hcp
Model: EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005
Computed model cutoff of 6.7248840019479665 Angstroms
Computed isolated atomic energy of -0.061233718112 eV for species Al

==============================================================================
==============================================================================
 Starting optimization to find optimum lattice constant 'a' with c/a fixed to
 sqrt(8/3)
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = 1.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.125 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.125 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.25 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.25 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.375 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.375 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.5 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 1.5 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 1.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 38
         Function evaluations: 81
Results for this minimization:
  a = 2.8871797427535064, total energy = -13.075741772396796

Attempting to perform relaxation using initial lattice constant guess of a = 1.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8871797740459444, total energy = -13.075741772396785

Attempting to perform relaxation using initial lattice constant guess of a = 1.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.887179794255644, total energy = -13.07574177239674

Attempting to perform relaxation using initial lattice constant guess of a = 2.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.887179732322695, total energy = -13.075741772396771

Attempting to perform relaxation using initial lattice constant guess of a = 2.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8871797725500086, total energy = -13.075741772396785

Attempting to perform relaxation using initial lattice constant guess of a = 2.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.887179800961167, total energy = -13.07574177239678

Attempting to perform relaxation using initial lattice constant guess of a = 2.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.8871797803789363, total energy = -13.075741772396803

Attempting to perform relaxation using initial lattice constant guess of a = 2.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 76
Results for this minimization:
  a = 2.887179736047983, total energy = -13.07574177239678

Attempting to perform relaxation using initial lattice constant guess of a = 2.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 34
         Function evaluations: 73
Results for this minimization:
  a = 2.887179803056643, total energy = -13.07574177239673

Attempting to perform relaxation using initial lattice constant guess of a = 2.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 32
         Function evaluations: 70
Results for this minimization:
  a = 2.887179739540443, total energy = -13.075741772396777

Attempting to perform relaxation using initial lattice constant guess of a = 2.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 32
         Function evaluations: 69
Results for this minimization:
  a = 2.8871796932071447, total energy = -13.075741772396741

Attempting to perform relaxation using initial lattice constant guess of a = 3.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 33
         Function evaluations: 71
Results for this minimization:
  a = 2.887179706245661, total energy = -13.075741772396741

Attempting to perform relaxation using initial lattice constant guess of a = 3.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8871798142790794, total energy = -13.075741772396743

Attempting to perform relaxation using initial lattice constant guess of a = 3.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8871797427535046, total energy = -13.075741772396793

Attempting to perform relaxation using initial lattice constant guess of a = 3.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 34
         Function evaluations: 71
Results for this minimization:
  a = 2.887179794046096, total energy = -13.075741772396759

Attempting to perform relaxation using initial lattice constant guess of a = 3.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 77
Results for this minimization:
  a = 2.8871797740459435, total energy = -13.07574177239678

Attempting to perform relaxation using initial lattice constant guess of a = 3.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 75
Results for this minimization:
  a = 2.8871797498315557, total energy = -13.075741772396809

Attempting to perform relaxation using initial lattice constant guess of a = 3.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 35
         Function evaluations: 74
Results for this minimization:
  a = 2.8871797076426446, total energy = -13.07574177239676

Attempting to perform relaxation using initial lattice constant guess of a = 3.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 36
         Function evaluations: 77
Results for this minimization:
  a = 2.8871797803905768, total energy = -13.075741772396784

Attempting to perform relaxation using initial lattice constant guess of a = 4.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 36
         Function evaluations: 78
Results for this minimization:
  a = 2.8871797323226924, total energy = -13.07574177239676

Attempting to perform relaxation using initial lattice constant guess of a = 4.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 36
         Function evaluations: 75
Results for this minimization:
  a = 2.887179743318121, total energy = -13.075741772396777

Attempting to perform relaxation using initial lattice constant guess of a = 4.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 36
         Function evaluations: 76
Results for this minimization:
  a = 2.8871797489002327, total energy = -13.075741772396768

Attempting to perform relaxation using initial lattice constant guess of a = 4.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 81
Results for this minimization:
  a = 2.8871797327301465, total energy = -13.075741772396787

Attempting to perform relaxation using initial lattice constant guess of a = 4.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 80
Results for this minimization:
  a = 2.887179767538324, total energy = -13.075741772396771

Attempting to perform relaxation using initial lattice constant guess of a = 4.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 86
Results for this minimization:
  a = 2.88717975085601, total energy = -13.075741772396778

Attempting to perform relaxation using initial lattice constant guess of a = 4.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 79
Results for this minimization:
  a = 2.887179780378939, total energy = -13.075741772396794

Attempting to perform relaxation using initial lattice constant guess of a = 4.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 37
         Function evaluations: 78
Results for this minimization:
  a = 2.8871797076426415, total energy = -13.07574177239676

Attempting to perform relaxation using initial lattice constant guess of a = 5.0 Angstroms (c/a fixed at sqrt(8/3))

Failed to perform relaxation w.r.t. 'a' with c/a fixed at sqrt(8/3) and an initial guess of a = 5.0 Angstroms
Exception message:
Calling "kim_model.compute" failed.

Continuing...


Attempting to perform relaxation using initial lattice constant guess of a = 5.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887179721519347, total energy = -13.07574177239676

Attempting to perform relaxation using initial lattice constant guess of a = 5.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 85
Results for this minimization:
  a = 2.887179772619856, total energy = -13.07574177239676

Attempting to perform relaxation using initial lattice constant guess of a = 5.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 38
         Function evaluations: 84
Results for this minimization:
  a = 2.8871797364205136, total energy = -13.075741772396771

Attempting to perform relaxation using initial lattice constant guess of a = 5.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 38
         Function evaluations: 79
Results for this minimization:
  a = 2.8871797390282117, total energy = -13.075741772396787

Attempting to perform relaxation using initial lattice constant guess of a = 5.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 83
Results for this minimization:
  a = 2.887179814162664, total energy = -13.075741772396741

Attempting to perform relaxation using initial lattice constant guess of a = 5.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 38
         Function evaluations: 82
Results for this minimization:
  a = 2.887179684638972, total energy = -13.075741772396702

Attempting to perform relaxation using initial lattice constant guess of a = 5.875 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 38
         Function evaluations: 83
Results for this minimization:
  a = 2.887179743114392, total energy = -13.075741772396798

Attempting to perform relaxation using initial lattice constant guess of a = 6.0 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: -13.075742
         Iterations: 39
         Function evaluations: 84
Results for this minimization:
  a = 2.887179743405424, total energy = -13.075741772396762

Attempting to perform relaxation using initial lattice constant guess of a = 6.125 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.737500000000001, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.25 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 6.875, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.375 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 34
         Function evaluations: 99
Results for this minimization:
  a = 7.012500000000001, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.5 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.825, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.625 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 97
Results for this minimization:
  a = 6.956250000000001, total energy = 0.0

Attempting to perform relaxation using initial lattice constant guess of a = 6.75 Angstroms (c/a fixed at sqrt(8/3))

Optimization terminated successfully.
         Current function value: 0.000000
         Iterations: 33
         Function evaluations: 98
Results for this minimization:
  a = 6.75, total energy = 0.0

==============================================================================
==============================================================================
 Starting optimization with both a and c/a relaxed
==============================================================================
==============================================================================


Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 3.771795830817972 = ([1.30639453] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 76
         Function evaluations: 160
Results for this minimization:
  a = 2.83574345044987, c = 4.898302600514008, total energy = -13.108787422761395

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 4.007533070244095 = ([1.38804419] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 71
         Function evaluations: 153
Results for this minimization:
  a = 2.835743440443279, c = 4.898302445785226, total energy = -13.10878742276138

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 4.243270309670219 = ([1.46969385] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 73
         Function evaluations: 158
Results for this minimization:
  a = 2.835743421645427, c = 4.89830248676668, total energy = -13.108787422761397

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 4.479007549096342 = ([1.5513435] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 63
         Function evaluations: 144
Results for this minimization:
  a = 2.835743402458211, c = 4.898302566112443, total energy = -13.10878742276138

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 4.714744788522465 = ([1.63299316] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 68
         Function evaluations: 149
Results for this minimization:
  a = 2.8357434802930648, c = 4.898302539166798, total energy = -13.108787422761381

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 4.950482027948588 = ([1.71464282] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 72
         Function evaluations: 152
Results for this minimization:
  a = 2.835743434339747, c = 4.8983026488141626, total energy = -13.108787422761361

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 5.186219267374712 = ([1.79629248] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 75
         Function evaluations: 157
Results for this minimization:
  a = 2.835743441490929, c = 4.898302577364028, total energy = -13.108787422761383

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 5.421956506800835 = ([1.87794214] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 75
         Function evaluations: 162
Results for this minimization:
  a = 2.835743441023205, c = 4.898302429073138, total energy = -13.108787422761392

Attempting to perform relaxation using initial lattice constant guess of a = [2.88717975] Angstroms and c = 5.657693746226958 = ([1.95959179] * a) Angstroms

Optimization terminated successfully.
         Current function value: -13.108787
         Iterations: 72
         Function evaluations: 151
Results for this minimization:
  a = 2.8357435017054, c = 4.89830243999227, total energy = -13.108787422761383

==============================================================================
==============================================================================
 Finished with optimization
==============================================================================
==============================================================================

 Final lattice Constants:
   a = 2.835743421645427 Angstroms, c = 4.89830248676668 Angstroms, c/a = 1.727343

 Total energy: -13.108787422761397 eV

 Cohesive energy: -3.2771968556903492 eV/atom

==============================================================================
==============================================================================